2-[2-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethoxy]ethyl prop-2-enoate;2-(1,3-benzothiazol-2-ylamino)ethyl prop-2-enoate;6-(1,3-benzothiazol-2-ylamino)hexyl prop-2-enoate;ethane;tris(4-O-[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate)

C163H211N9O29S3 — CID 160756250

IUPAC2-[2-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethoxy]ethyl prop-2-enoate;2-(1,3-benzothiazol-2-ylamino)ethyl prop-2-enoate;6-(1,3-benzothiazol-2-ylamino)hexyl prop-2-enoate;ethane;tris(4-O-[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate)
SMILESC=CC(=O)OCCCCCCNc1nc2ccccc2s1.C=CC(=O)OCCNc1nc2ccccc2s1.C=CC(=O)OCCOCCOCCNc1nc2ccccc2s1.CC.[H]/N=C/c1cc(C2CCC(CCC)CC2)ccc1OC(=O)C1CCC(C(=O)Oc2ccc(OCCCCCCOC(=O)C=C)cc2)CC1.[H]/N=C/c1cc(C2CCC(CCC)CC2)ccc1OC(=O)C1CCC(C(=O)Oc2ccc(OCCCCCCOC(=O)C=C)cc2)CC1.[H]/N=C/c1cc(C2CCC(CCC)CC2)ccc1OC(=O)C1CCC(C(=O)Oc2ccc(OCCCCCCOC(=O)C=C)cc2)CC1
InChIInChI=1S/3C39H51NO7.C16H20N2O4S.C16H20N2O2S.C12H12N2O2S.C2H6/c3*1-3-9-28-10-12-29(13-11-28)32-18-23-36(33(26-32)27-40)47-39(43)31-16-14-30(15-17-31)38(42)46-35-21-19-34(20-22-35)44-24-7-5-6-8-25-45-37(41)4-2;1-2-15(19)22-12-11-21-10-9-20-8-7-17-16-18-13-5-3-4-6-14(13)23-16;1-2-15(19)20-12-8-4-3-7-11-17-16-18-13-9-5-6-10-14(13)21-16;1-2-11(15)16-8-7-13-12-14-9-5-3-4-6-10(9)17-12;1-2/h3*4,18-23,26-31,40H,2-3,5-17,24-25H2,1H3;2-6H,1,7-12H2,(H,17,18);2,5-6,9-10H,1,3-4,7-8,11-12H2,(H,17,18);2-6H,1,7-8H2,(H,13,14);1-2H3/b3*40-27+;;;;
InChIKeyRXLYLSOGODNINB-OVTOBAEVSA-N
MW2856.72 g/mol
LogP36.16
Rot. Bonds76

About 2-[2-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethoxy]ethyl prop-2-enoate;2-(1,3-benzothiazol-2-ylamino)ethyl prop-2-enoate;6-(1,3-benzothiazol-2-ylamino)hexyl prop-2-enoate;ethane;tris(4-O-[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate)

2-[2-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethoxy]ethyl prop-2-enoate;2-(1,3-benzothiazol-2-ylamino)ethyl prop-2-enoate;6-(1,3-benzothiazol-2-ylamino)hexyl prop-2-enoate;ethane;tris(4-O-[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate) (PubChem CID 160756250) has the molecular formula C163H211N9O29S3 and a molecular weight of 2856.72 g/mol. Its IUPAC name is 2-[2-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethoxy]ethyl prop-2-enoate;2-(1,3-benzothiazol-2-ylamino)ethyl prop-2-enoate;6-(1,3-benzothiazol-2-ylamino)hexyl prop-2-enoate;ethane;tris(4-O-[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate).

Molecular Properties

Compound Name2-[2-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethoxy]ethyl prop-2-enoate;2-(1,3-benzothiazol-2-ylamino)ethyl prop-2-enoate;6-(1,3-benzothiazol-2-ylamino)hexyl prop-2-enoate;ethane;tris(4-O-[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate)
PubChem CID160756250
Molecular FormulaC163H211N9O29S3
Molecular Weight2856.72 g/mol
Exact Mass2854.45
IUPAC Name2-[2-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethoxy]ethyl prop-2-enoate;2-(1,3-benzothiazol-2-ylamino)ethyl prop-2-enoate;6-(1,3-benzothiazol-2-ylamino)hexyl prop-2-enoate;ethane;tris(4-O-[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate)
SMILESC=CC(=O)OCCCCCCNc1nc2ccccc2s1.C=CC(=O)OCCNc1nc2ccccc2s1.C=CC(=O)OCCOCCOCCNc1nc2ccccc2s1.CC.[H]/N=C/c1cc(C2CCC(CCC)CC2)ccc1OC(=O)C1CCC(C(=O)Oc2ccc(OCCCCCCOC(=O)C=C)cc2)CC1.[H]/N=C/c1cc(C2CCC(CCC)CC2)ccc1OC(=O)C1CCC(C(=O)Oc2ccc(OCCCCCCOC(=O)C=C)cc2)CC1.[H]/N=C/c1cc(C2CCC(CCC)CC2)ccc1OC(=O)C1CCC(C(=O)Oc2ccc(OCCCCCCOC(=O)C=C)cc2)CC1
InChIInChI=1S/3C39H51NO7.C16H20N2O4S.C16H20N2O2S.C12H12N2O2S.C2H6/c3*1-3-9-28-10-12-29(13-11-28)32-18-23-36(33(26-32)27-40)47-39(43)31-16-14-30(15-17-31)38(42)46-35-21-19-34(20-22-35)44-24-7-5-6-8-25-45-37(41)4-2;1-2-15(19)22-12-11-21-10-9-20-8-7-17-16-18-13-5-3-4-6-14(13)23-16;1-2-15(19)20-12-8-4-3-7-11-17-16-18-13-9-5-6-10-14(13)21-16;1-2-11(15)16-8-7-13-12-14-9-5-3-4-6-10(9)17-12;1-2/h3*4,18-23,26-31,40H,2-3,5-17,24-25H2,1H3;2-6H,1,7-12H2,(H,17,18);2,5-6,9-10H,1,3-4,7-8,11-12H2,(H,17,18);2-6H,1,7-8H2,(H,13,14);1-2H3/b3*40-27+;;;;
InChIKeyRXLYLSOGODNINB-OVTOBAEVSA-N
XLogP36.16
TPSA508.06 Ų
H-Bond Donors6
H-Bond Acceptors41
Rotatable Bonds76
Heavy Atoms204
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002856.72
LogP ≤ 536.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-[2-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethoxy]ethyl prop-2-enoate;2-(1,3-benzothiazol-2-ylamino)ethyl prop-2-enoate;6-(1,3-benzothiazol-2-ylamino)hexyl prop-2-enoate;ethane;tris(4-O-[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate) with MolForge

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Related Compounds

1,3-benzothiazol-2-amine;[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145123365
1-(1,3-benzothiazol-2-yl)-1-[2-(2-methoxyethoxy)ethyl]hydrazine;2,5-bis[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy]benzoic acid;4-O-[3-methanimidoyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine
CID 158469855
4-O-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-pentylcyclohexyl)phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylcyclohexyl)phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylcyclohexyl)phenyl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate
CID 172947230
4-O-[2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 1-O-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]phenyl] cyclohexane-1,4-dicarboxylate
CID 122419885
4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]hydrazinylidene]methyl]-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;4-O-[3-methanimidoyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine
CID 172985088
4-O-[2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 1-O-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;4-O-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylcyclohexyl)phenyl] 1-O-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]phenyl] cyclohexane-1,4-dicarboxylate;4-O-[2-[(E)-[1,3-benzothiazol-2-yl-[2-(2-methoxyethoxy)ethyl]hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 172938730
4-O-[2-[(E)-[1,3-benzothiazol-2-yl(3-prop-2-enoyloxypropyl)hydrazinylidene]methyl]-4-(4-pentylcyclohexyl)phenyl] 1-O-[4-(3-prop-2-enoyloxypropoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 140936769
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[4-[4-(4-butylcyclohexyl)cyclohexyl]-2-methanimidoylphenoxy]methyl]cyclohexane-1-carboxylate
CID 153435634
4-O-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 139459355
4-O-[2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 1-O-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl] cyclohexane-1,4-dicarboxylate
CID 145109676
bis(1,3-benzothiazol-2-amine);[4-[3-methanimidoyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[2-methanimidoyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-[[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
CID 172971526
[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylcyclohexyl)phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
CID 122417091

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethoxy]ethyl prop-2-enoate;2-(1,3-benzothiazol-2-ylamino)ethyl prop-2-enoate;6-(1,3-benzothiazol-2-ylamino)hexyl prop-2-enoate;ethane;tris(4-O-[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate)?
The IUPAC name of 2-[2-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethoxy]ethyl prop-2-enoate;2-(1,3-benzothiazol-2-ylamino)ethyl prop-2-enoate;6-(1,3-benzothiazol-2-ylamino)hexyl prop-2-enoate;ethane;tris(4-O-[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate) (CID 160756250) is 2-[2-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethoxy]ethyl prop-2-enoate;2-(1,3-benzothiazol-2-ylamino)ethyl prop-2-enoate;6-(1,3-benzothiazol-2-ylamino)hexyl prop-2-enoate;ethane;tris(4-O-[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate).
What is the SMILES notation for 2-[2-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethoxy]ethyl prop-2-enoate;2-(1,3-benzothiazol-2-ylamino)ethyl prop-2-enoate;6-(1,3-benzothiazol-2-ylamino)hexyl prop-2-enoate;ethane;tris(4-O-[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate)?
The canonical SMILES for 2-[2-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethoxy]ethyl prop-2-enoate;2-(1,3-benzothiazol-2-ylamino)ethyl prop-2-enoate;6-(1,3-benzothiazol-2-ylamino)hexyl prop-2-enoate;ethane;tris(4-O-[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate) is C=CC(=O)OCCCCCCNc1nc2ccccc2s1.C=CC(=O)OCCNc1nc2ccccc2s1.C=CC(=O)OCCOCCOCCNc1nc2ccccc2s1.CC.[H]/N=C/c1cc(C2CCC(CCC)CC2)ccc1OC(=O)C1CCC(C(=O)Oc2ccc(OCCCCCCOC(=O)C=C)cc2)CC1.[H]/N=C/c1cc(C2CCC(CCC)CC2)ccc1OC(=O)C1CCC(C(=O)Oc2ccc(OCCCCCCOC(=O)C=C)cc2)CC1.[H]/N=C/c1cc(C2CCC(CCC)CC2)ccc1OC(=O)C1CCC(C(=O)Oc2ccc(OCCCCCCOC(=O)C=C)cc2)CC1.
What is the InChIKey of 2-[2-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethoxy]ethyl prop-2-enoate;2-(1,3-benzothiazol-2-ylamino)ethyl prop-2-enoate;6-(1,3-benzothiazol-2-ylamino)hexyl prop-2-enoate;ethane;tris(4-O-[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate)?
The InChIKey is RXLYLSOGODNINB-OVTOBAEVSA-N. The full InChI is InChI=1S/3C39H51NO7.C16H20N2O4S.C16H20N2O2S.C12H12N2O2S.C2H6/c3*1-3-9-28-10-12-29(13-11-28)32-18-23-36(33(26-32)27-40)47-39(43)31-16-14-30(15-17-31)38(42)46-35-21-19-34(20-22-35)44-24-7-5-6-8-25-45-37(41)4-2;1-2-15(19)22-12-11-21-10-9-20-8-7-17-16-18-13-5-3-4-6-14(13)23-16;1-2-15(19)20-12-8-4-3-7-11-17-16-18-13-9-5-6-10-14(13)21-16;1-2-11(15)16-8-7-13-12-14-9-5-3-4-6-10(9)17-12;1-2/h3*4,18-23,26-31,40H,2-3,5-17,24-25H2,1H3;2-6H,1,7-12H2,(H,17,18);2,5-6,9-10H,1,3-4,7-8,11-12H2,(H,17,18);2-6H,1,7-8H2,(H,13,14);1-2H3/b3*40-27+;;;;.
What are the key properties of 2-[2-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethoxy]ethyl prop-2-enoate;2-(1,3-benzothiazol-2-ylamino)ethyl prop-2-enoate;6-(1,3-benzothiazol-2-ylamino)hexyl prop-2-enoate;ethane;tris(4-O-[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate)?
2-[2-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethoxy]ethyl prop-2-enoate;2-(1,3-benzothiazol-2-ylamino)ethyl prop-2-enoate;6-(1,3-benzothiazol-2-ylamino)hexyl prop-2-enoate;ethane;tris(4-O-[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate) has a molecular weight of 2856.72 g/mol, XLogP of 36.16, 76 rotatable bonds, 6 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethoxy]ethyl prop-2-enoate;2-(1,3-benzothiazol-2-ylamino)ethyl prop-2-enoate;6-(1,3-benzothiazol-2-ylamino)hexyl prop-2-enoate;ethane;tris(4-O-[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate) is sourced from PubChem (CID 160756250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).